Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020611
Preview
| Coordinates | 2020611.cif |
|---|---|
| Structure factors | 2020611.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Hydrotris(3-phenylpyrazolyl-κ<i>N</i>^2^)borato](phenolato-κ<i>O</i>)(tetrahydrofuran-κ<i>O</i>)nickel(II) tetrahydrofuran monosolvate |
|---|---|
| Formula | C41 H43 B N6 Ni O3 |
| Calculated formula | C41 H43 B N6 Ni O3 |
| SMILES | [Ni]12([n]3n([BH](n4[n]1c(cc4)c1ccccc1)n1[n]2c(cc1)c1ccccc1)ccc3c1ccccc1)(Oc1ccccc1)[O]1CCCC1.O1CCCC1 |
| Title of publication | Steric and electronic factor comparisons in hydrotris(3-phenylpyrazolyl)borate nickel(II) aryloxides |
| Authors of publication | Green, William L.; Sirianni, Eric R.; Yap, Glenn P. A.; Riordan, Charles G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 11 |
| Pages of publication | 791 - 796 |
| a | 10.868 ± 0.004 Å |
| b | 11.985 ± 0.004 Å |
| c | 28.705 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3739 ± 2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188944 (current) | 2016-12-06 | cif/ Updating files of 2020609, 2020610, 2020611, 2020612, 2020613 Original log message: Adding full bibliography for 2020609--2020613.cif. |
2020611.cif 2020611.hkl |
| 186995 | 2016-10-07 | cif/ hkl/ Adding structures of 2020609, 2020610, 2020611, 2020612, 2020613 via cif-deposit CGI script. |
2020611.cif 2020611.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.